[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate

C30H33F3O6 — CID 153306070

About [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate

[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate (PubChem CID 153306070) has the molecular formula C30H33F3O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
• PubChem CID: 153306070
• Molecular Formula: C30H33F3O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)oc2c1)CC(F)(F)F
• InChI: InChI=1S/C30H33F3O6/c1-5-7-8-9-20-10-13-23(26(14-20)36-4)24-15-21-11-12-22(16-25(21)39-28(24)35)37-18-29(3,17-30(31,32)33)19-38-27(34)6-2/h6,10-16H,2,5,7-9,17-19H2,1,3-4H3
• InChIKey: MPIBQKNZFWFTJO-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate (CID 153306070) is [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate is C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)c(=O)oc2c1)CC(F)(F)F.

What is the InChIKey of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

The InChIKey is MPIBQKNZFWFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O6/c1-5-7-8-9-20-10-13-23(26(14-20)36-4)24-15-21-11-12-22(16-25(21)39-28(24)35)37-18-29(3,17-30(31,32)33)19-38-27(34)6-2/h6,10-16H,2,5,7-9,17-19H2,1,3-4H3.

What are the key properties of [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate?

[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate has a molecular weight of 546.58 g/mol, XLogP of 7.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate is sourced from PubChem (CID 153306070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).